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21085-60-9 molecular structure
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calcium 2-oxopropanedioate

ChemBase ID: 106894
Molecular Formular: C3CaO5
Molecular Mass: 156.1071
Monoisotopic Mass: 155.93716408
SMILES and InChIs

SMILES:
[Ca+2].[O-]C(=O)C(=O)C(=O)[O-]
Canonical SMILES:
O=C(C(=O)[O-])C(=O)[O-].[Ca+2]
InChI:
InChI=1S/C3H2O5.Ca/c4-1(2(5)6)3(7)8;/h(H,5,6)(H,7,8);/q;+2/p-2
InChIKey:
YYJSBERANQTJJH-UHFFFAOYSA-L

Cite this record

CBID:106894 http://www.chembase.cn/molecule-106894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium 2-oxopropanedioate
IUPAC Traditional name
calcium oxomalonate
Synonyms
CALCIUM MESOXALATE DIHYDRATE
CAS Number
21085-60-9
EC Number
244-202-9
PubChem SID
162094251
PubChem CID
20055227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05201792 external link Add to cart Please log in.
Data Source Data ID
PubChem 20055227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5608712  H Acceptors
H Donor LogD (pH = 5.5) -6.0868196 
LogD (pH = 7.4) -7.00346  Log P 0.025468098 
Molar Refractivity 41.4588 cm3 Polarizability 7.6208377 Å3
Polar Surface Area 97.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05201792 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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